3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]propanamide

• ChemBase编号: 508698
• 分子式: C15H12F3N3O3S
• 平均质量: 371.3342896
• 单一同位素质量: 371.05514692
• SMILES: c1(nnc(o1)CCC(=O)NC(C(F)(F)F)c1occc1)c1cscc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1ccco1)CCc1nnc(o1)c1ccsc1
• InChI: InChI=1S/C15H12F3N3O3S/c16-15(17,18)13(10-2-1-6-23-10)19-11(22)3-4-12-20-21-14(24-12)9-5-7-25-8-9/h1-2,5-8,13H,3-4H2,(H,19,22)
• InChIKey: KZIZWTQIIBUREJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]propanamide
• 别名: 3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.493836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9237517
• LogD (pH = 7.4): 1.8944616
• Log P: 1.9241418
• 摩尔折射率: 93.3677 cm^3
• 极化性: 30.823563 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -4.96
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6